2-(3-oxocyclohexyl)-2-sulfonylacetic acid

C8H10O5S — CID 142757655

IUPAC2-(3-oxocyclohexyl)-2-sulfonylacetic acid
SMILESO=C1CCCC(C(C(=O)O)=S(=O)=O)C1
InChIInChI=1S/C8H10O5S/c9-6-3-1-2-5(4-6)7(8(10)11)14(12)13/h5H,1-4H2,(H,10,11)
InChIKeyAADHTRSXDUQPLJ-UHFFFAOYSA-N
MW218.23 g/mol
LogP-0.12
Rot. Bonds2

About 2-(3-oxocyclohexyl)-2-sulfonylacetic acid

2-(3-oxocyclohexyl)-2-sulfonylacetic acid (PubChem CID 142757655) has the molecular formula C8H10O5S and a molecular weight of 218.23 g/mol. Its IUPAC name is 2-(3-oxocyclohexyl)-2-sulfonylacetic acid.

Molecular Properties

Compound Name2-(3-oxocyclohexyl)-2-sulfonylacetic acid
PubChem CID142757655
Molecular FormulaC8H10O5S
Molecular Weight218.23 g/mol
Exact Mass218.02
IUPAC Name2-(3-oxocyclohexyl)-2-sulfonylacetic acid
SMILESO=C1CCCC(C(C(=O)O)=S(=O)=O)C1
InChIInChI=1S/C8H10O5S/c9-6-3-1-2-5(4-6)7(8(10)11)14(12)13/h5H,1-4H2,(H,10,11)
InChIKeyAADHTRSXDUQPLJ-UHFFFAOYSA-N
XLogP-0.12
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxocyclohexyl)-2-sulfonylacetic acid?
The IUPAC name of 2-(3-oxocyclohexyl)-2-sulfonylacetic acid (CID 142757655) is 2-(3-oxocyclohexyl)-2-sulfonylacetic acid.
What is the SMILES notation for 2-(3-oxocyclohexyl)-2-sulfonylacetic acid?
The canonical SMILES for 2-(3-oxocyclohexyl)-2-sulfonylacetic acid is O=C1CCCC(C(C(=O)O)=S(=O)=O)C1.
What is the InChIKey of 2-(3-oxocyclohexyl)-2-sulfonylacetic acid?
The InChIKey is AADHTRSXDUQPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5S/c9-6-3-1-2-5(4-6)7(8(10)11)14(12)13/h5H,1-4H2,(H,10,11).
What are the key properties of 2-(3-oxocyclohexyl)-2-sulfonylacetic acid?
2-(3-oxocyclohexyl)-2-sulfonylacetic acid has a molecular weight of 218.23 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxocyclohexyl)-2-sulfonylacetic acid is sourced from PubChem (CID 142757655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).